CAS号:491-74-7-野鸢尾苷 - Iridin-科华智慧

1. 主信息

英文名:	Iridin
中文名:	野鸢尾苷
CAS编号:	491-74-7
化学分子式：	C₂₄H₂₆O₁₃
化学分子量：	522.5 g/mol
SMILES：	COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O
来源：	-
结构类型：	异黄酮类/二氢异黄酮类
其它名称或标识：	5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one iridin

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	20mg	HPLC≥98%	384	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 63 66 0 1 0 0 0 0 0999 V2000 4.4231 -0.5113 0.4151 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6777 1.4323 -0.6387 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -0.0890 -1.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -2.6371 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8891 1.2994 -2.3995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5632 -2.7430 1.7703 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6357 2.4828 1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 -0.3400 -1.8094 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0008 2.1393 2.3104 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 1.1080 1.6053 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1779 1.2927 -1.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0714 -0.9996 0.1596 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2361 -2.8311 1.1335 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 -0.5408 -1.1533 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6474 -1.4169 0.0863 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8908 0.6657 -1.1205 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1669 -1.7274 0.3197 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4579 0.2470 -0.7918 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9499 -2.5021 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 1.2604 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8289 1.7883 0.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 0.5493 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1913 0.3679 -0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 0.8952 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4792 1.6074 1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7667 0.6872 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5536 -0.0685 -0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8974 -0.5090 -1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -0.3121 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2989 1.7327 2.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9211 0.6123 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 -1.4682 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2886 0.3817 -0.6281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 -1.6989 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7348 -0.7741 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 2.3368 -0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7248 -1.7173 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 -1.1219 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0777 -0.8987 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2562 1.4044 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7565 -2.3251 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -0.3492 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2890 -1.9306 2.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4602 -3.4688 1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7537 -0.8773 -1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4408 -3.0645 0.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2736 2.0508 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -1.8806 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9372 0.1493 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3668 -1.0647 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7168 2.6253 2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4812 2.3949 3.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6981 0.8830 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2629 1.3797 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5816 1.5163 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7287 -2.1902 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4608 -3.3518 1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0732 1.9234 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2955 2.9754 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7210 2.9440 0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2950 -2.7181 -0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6503 -1.1729 -1.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7816 -1.8175 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 15 1 0 0 0 0 4 46 1 0 0 0 0 5 16 1 0 0 0 0 5 47 1 0 0 0 0 6 19 1 0 0 0 0 6 48 1 0 0 0 0 7 21 1 0 0 0 0 7 30 1 0 0 0 0 8 23 1 0 0 0 0 8 28 1 0 0 0 0 9 25 1 0 0 0 0 9 51 1 0 0 0 0 10 26 2 0 0 0 0 11 33 1 0 0 0 0 11 36 1 0 0 0 0 12 35 1 0 0 0 0 12 37 1 0 0 0 0 13 34 1 0 0 0 0 13 57 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 50 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 37 62 1 0 0 0 0 37 63 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

4.2 InChl

InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1

4.3 InChlKey

LNQCUTNLHUQZLR-OZJWLQQPSA-N

4.4 Canonical SMILES

COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)OC4C(C(C(C(O4)CO)O)O)O

4.5 lsomeric SMILES

COC1=CC(=CC(=C1OC)O)C2=COC3=CC(=C(C(=C3C2=O)O)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 37 40 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 8.66025 -1 0 0
M  V30 2 O 8.66025 -2.01228e-14 0 0
M  V30 3 C 7.79423 0.5 0 0
M  V30 4 C 6.9282 -1.52101e-14 0 0
M  V30 5 C 6.06218 0.5 0 0
M  V30 6 C 6.06218 1.5 0 0
M  V30 7 C 6.9282 2 0 0
M  V30 8 C 7.79423 1.5 0 0
M  V30 9 O 8.66025 2 0 0
M  V30 10 C 8.66025 3 0 0
M  V30 11 O 6.9282 3 0 0
M  V30 12 C 5.19615 -1.02973e-14 0 0
M  V30 13 C 5.19615 -1 0 0
M  V30 14 O 4.33013 -1.5 0 0
M  V30 15 C 3.4641 -1 0 0
M  V30 16 C 2.59808 -1.5 0 0
M  V30 17 C 1.73205 -1 0 0
M  V30 18 C 1.73205 -4.71845e-16 0 0
M  V30 19 C 2.59808 0.5 0 0
M  V30 20 C 3.4641 -5.38458e-15 0 0
M  V30 21 C 4.33013 0.5 0 0
M  V30 22 O 4.33013 1.5 0 0
M  V30 23 O 2.59808 1.5 0 0
M  V30 24 O 0.866025 0.5 0 0
M  V30 25 C 0.866025 1.5 0 0
M  V30 26 O 0.866025 -1.5 0 0
M  V30 27 C -1.06001e-15 -1 0 0
M  V30 28 C -0.866025 -1.5 0 0
M  V30 29 C -1.73205 -1 0 0
M  V30 30 C -1.73205 1.36002e-15 0 0
M  V30 31 C -0.866025 0.5 0 0
M  V30 32 O 0 0 0 0
M  V30 33 C -0.866025 1.5 0 0
M  V30 34 O -1.73205 2 0 0
M  V30 35 O -2.59808 0.5 0 0
M  V30 36 O -2.59808 -1.5 0 0
M  V30 37 O -0.866025 -2.5 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 8
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 12
M  V30 8 1 6 7
M  V30 9 2 7 8
M  V30 10 1 7 11
M  V30 11 1 8 9
M  V30 12 1 9 10
M  V30 13 1 12 21
M  V30 14 2 12 13
M  V30 15 1 13 14
M  V30 16 1 14 15
M  V30 17 1 15 20
M  V30 18 2 15 16
M  V30 19 1 16 17
M  V30 20 2 17 18
M  V30 21 1 17 26
M  V30 22 1 18 19
M  V30 23 1 18 24
M  V30 24 2 19 20
M  V30 25 1 19 23
M  V30 26 1 20 21
M  V30 27 2 21 22
M  V30 28 1 24 25
M  V30 29 1 26 27
M  V30 30 1 27 32
M  V30 31 1 27 28
M  V30 32 1 28 29
M  V30 33 1 28 37
M  V30 34 1 29 30
M  V30 35 1 29 36
M  V30 36 1 30 31
M  V30 37 1 30 35
M  V30 38 1 31 32
M  V30 39 1 31 33
M  V30 40 1 33 34
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称	英文名称	拉丁文名称
阿尔及利亚鸢尾	Algerian Iris	Iris unguicularis
白花射干	Vesper Iris	Iris dichotoma
长柄圆柏	Longpetiole Juniper	Juniperus macropoda
川射干	Iridis Tectori Rhizoma	-
德国鸢尾	German Iris	Iris germanica
甘薯	Sweet Potato	Ipomoea batatas [Syn. Convolvulus batatas]
牡荆叶	Hempleaf Negundo Chastetree Leaf	Folium Viticis Negundo
牛黄	Cow-bezoar	Calculus Bovis
日本鸢尾	Japanese Iris	Iris komonoensis
射干	Blackberrylily Rhizome	Rhizoma Belamcandae

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型